CID 6441303

Details

• Internal ID: 82e5236c-1eab-4d7d-8ff8-b8b8f6f2b0d1
• Taxonomy: Alkaloids and derivatives > Macroline alkaloids
• IUPAC Name: [(1S,13S,14S,15E,17R)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
• SMILES (Canonical): CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO)C
• SMILES (Isomeric): C/C=C\1/C[N@+]2([C@H]3C[C@H]1[C@@H](C2CC4=C3NC5=CC=CC=C45)CO)C
• InChI: InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16+,18?,19+,22-/m1/s1
• InChI Key: KRTATNOTKFNEFT-JQERTRITSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅N₂O+
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.196688425 g/mol
• Topological Polar Surface Area (TPSA): 36.00 Ų
• XlogP: 2.10

Synonyms

• Q15426210
• [(1S,13S,14S,15E,17R)-15-Ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.66%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.10%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.19%	94.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.06%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	89.77%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.02%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.71%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.77%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.12%	88.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.06%	91.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.57%	95.83%
CHEMBL2535	P11166	Glucose transporter	81.43%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	81.00%	94.75%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.65%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%

Plants that contains it

• Strychnos guianensis
• Strychnos ignatii
• Strychnos toxifera

Cross-Links

• PubChem: 6441303
• LOTUS: LTS0090701
• wikiData: Q15426210